[(3S,4S)-4-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-oxooxolan-3-yl]methyl acetate
PubChem CID: 163045160
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4S)-4-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-oxooxolan-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C24H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KERKFCAENSLKLT-ZOCZFRKYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.641 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.782 |
| Compound Name | [(3S,4S)-4-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-oxooxolan-3-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.206540870588237 |
| Inchi | InChI=1S/C24H26O10/c1-12(25)31-10-16-15(9-32-24(16)27)21(13-5-17(28-2)22(26)18(6-13)29-3)14-7-19(30-4)23-20(8-14)33-11-34-23/h5-8,15-16,21,26H,9-11H2,1-4H3/t15-,16-,21+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@@H](COC1=O)[C@H](C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients